Logarithmic mean-force dynamics (LogMFD) is one of free energy calculation methods that utilize the fictitious dynamical variables for efficient conformational sampling. In this study, we extend the LogMFD method to incorporate the isokinetic dynamics for the fictitious dynamical variables. The isokinetic LogMFD approach requires no additional parameter for thermostatting and it obviates the issue associated with the dynamics of the thermostat variable in Nosé-Hoover type thermostats. These virtues therefore make it easier to set up and undertake LogMFD calculations. The validity of the isokinetic algorithm introduced in LogMFD is examined by a benchmark system of alanine dipeptide in explicit water.

对数平均力动力学（LogMFD）是一种自由能源计算方法，其利用虚拟动力学变量进行有效的构象采样。在这项研究中，我们扩展了LogMFD方法，将虚拟动力学变量的等速动力学纳入其中。等速LogMFD方法不需要用于恒温的其他参数，并且避免了与Nosé-Hoover型恒温器中的恒温器变量的动力学相关的问题。因此，这些优点使设置和进行LogMFD计算变得更加容易。LogMFD中引入的等速动力学算法的有效性通过显性水中的丙氨酸二肽基准系统进行了检验。